Compound Detail
CHEMBL443022
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O=C(CC1CCN(C(=O)Cn2cncn2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
Basic Information
| ChEMBL ID | CHEMBL443022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTWCLYHBMVRTFX-GDLZYMKVSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
704.9
MW (Da)
5.65
ALogP
6
HBA
0
HBD
84.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| COS-1 CHEMBL614563 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1970.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 10130.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2150.0 | nM | Mus musculus |
| Cmax | 22580.0 | nM | Mus musculus |
| F | 19.5 | % | Mus musculus |
| T1/2 | 0.28 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 1.8 | nM | 8.74 | Inhibitory activity against Hras Farnesyltransferase (FPT). | 10411485 |
| COS-1 | IC50 | = | 110.0 | nM | 6.96 | inhibition of tumor colony formation in soft agar | 10411485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411485 | 10.1021/jm990059k | Mus musculus | 5 |
| 10411485 | 10.1021/jm990059k | Protein farnesyltransferase | 2 |
| 10411485 | 10.1021/jm990059k | COS-1 | 1 |
| 10411485 | 10.1021/jm990059k | ADMET | 1 |
Data from ChEMBL 36 via Core Engine